1-prop-2-enyl-8-(1,3-thiazol-2-ylmethyl)-1,8-diazaspiro[5.5]undecan-2-one;2,2,2-trifluoroacetic acid

C18H24F3N3O3S — CID 155829877

IUPAC1-prop-2-enyl-8-(1,3-thiazol-2-ylmethyl)-1,8-diazaspiro[5.5]undecan-2-one;2,2,2-trifluoroacetic acid
SMILESC=CCN1C(=O)CCCC12CCCN(Cc1nccs1)C2.O=C(O)C(F)(F)F
InChIInChI=1S/C16H23N3OS.C2HF3O2/c1-2-9-19-15(20)5-3-6-16(19)7-4-10-18(13-16)12-14-17-8-11-21-14;3-2(4,5)1(6)7/h2,8,11H,1,3-7,9-10,12-13H2;(H,6,7)
InChIKeyVWWLQCIBXIFHHE-UHFFFAOYSA-N
MW419.47 g/mol
LogP3.31
Rot. Bonds4

About 1-prop-2-enyl-8-(1,3-thiazol-2-ylmethyl)-1,8-diazaspiro[5.5]undecan-2-one;2,2,2-trifluoroacetic acid

1-prop-2-enyl-8-(1,3-thiazol-2-ylmethyl)-1,8-diazaspiro[5.5]undecan-2-one;2,2,2-trifluoroacetic acid (PubChem CID 155829877) has the molecular formula C18H24F3N3O3S and a molecular weight of 419.47 g/mol. Its IUPAC name is 1-prop-2-enyl-8-(1,3-thiazol-2-ylmethyl)-1,8-diazaspiro[5.5]undecan-2-one;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name1-prop-2-enyl-8-(1,3-thiazol-2-ylmethyl)-1,8-diazaspiro[5.5]undecan-2-one;2,2,2-trifluoroacetic acid
PubChem CID155829877
Molecular FormulaC18H24F3N3O3S
Molecular Weight419.47 g/mol
Exact Mass419.15
IUPAC Name1-prop-2-enyl-8-(1,3-thiazol-2-ylmethyl)-1,8-diazaspiro[5.5]undecan-2-one;2,2,2-trifluoroacetic acid
SMILESC=CCN1C(=O)CCCC12CCCN(Cc1nccs1)C2.O=C(O)C(F)(F)F
InChIInChI=1S/C16H23N3OS.C2HF3O2/c1-2-9-19-15(20)5-3-6-16(19)7-4-10-18(13-16)12-14-17-8-11-21-14;3-2(4,5)1(6)7/h2,8,11H,1,3-7,9-10,12-13H2;(H,6,7)
InChIKeyVWWLQCIBXIFHHE-UHFFFAOYSA-N
XLogP3.31
TPSA73.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.47
LogP ≤ 53.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 1-prop-2-enyl-8-(1,3-thiazol-2-ylmethyl)-1,8-diazaspiro[5.5]undecan-2-one;2,2,2-trifluoroacetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-Methyl-8-(1,3-thiazol-2-ylmethyl)-1,8-diazaspiro[5.5]undecan-2-one
CID 118742900
1-Methyl-8-(1,3-thiazol-2-ylmethyl)-1,8-diazaspiro[5.5]undecan-2-one;2,2,2-trifluoroacetic acid
CID 118742899
1-Ethyl-9-(1,3-thiazol-2-ylmethyl)-1,9-diazaspiro[4.5]decan-2-one;2,2,2-trifluoroacetic acid
CID 118745115
1-Methyl-9-(1,3-thiazol-2-ylmethyl)-1,9-diazaspiro[4.5]decan-2-one;2,2,2-trifluoroacetic acid
CID 118745117
1-(Cyclopropylmethyl)-9-(1,3-thiazol-2-ylmethyl)-1,9-diazaspiro[4.5]decan-2-one;bis(2,2,2-trifluoroacetic acid)
CID 118746772
(5S,10S)-10-ethyl-1-methyl-9-(1,3-thiazol-2-ylmethyl)-1,9-diazaspiro[4.5]decan-2-one;2,2,2-trifluoroacetic acid
CID 127023807
8-(1,3-Thiazol-2-ylmethyl)-1,8-diazaspiro[5.5]undecan-2-one;2,2,2-trifluoroacetic acid
CID 155825460
1-Ethyl-4-methyl-9-(1,3-thiazol-2-ylmethyl)-1,4,9-triazaspiro[5.5]undecan-5-one;2,2,2-trifluoroacetic acid
CID 155826377
(5S,10S)-10-ethyl-9-(1,3-thiazol-2-ylmethyl)-1,9-diazaspiro[4.5]decan-2-one;2,2,2-trifluoroacetic acid
CID 155833245
N,N-dimethyl-2-[3-(1,3-thiazol-2-ylmethyl)-3-azaspiro[5.5]undecan-9-yl]acetamide;2,2,2-trifluoroacetic acid
CID 155838178
1-Prop-2-enyl-8-(1,3-thiazol-2-ylmethylamino)-1-azaspiro[4.5]decan-2-one;2,2,2-trifluoroacetic acid
CID 155841613
1-Methyl-4-prop-2-enyl-9-(1,3-thiazol-2-ylmethyl)-1,4,9-triazaspiro[5.5]undecan-5-one;bis(2,2,2-trifluoroacetic acid)
CID 155847146

Frequently Asked Questions

What is the IUPAC name of 1-prop-2-enyl-8-(1,3-thiazol-2-ylmethyl)-1,8-diazaspiro[5.5]undecan-2-one;2,2,2-trifluoroacetic acid?
The IUPAC name of 1-prop-2-enyl-8-(1,3-thiazol-2-ylmethyl)-1,8-diazaspiro[5.5]undecan-2-one;2,2,2-trifluoroacetic acid (CID 155829877) is 1-prop-2-enyl-8-(1,3-thiazol-2-ylmethyl)-1,8-diazaspiro[5.5]undecan-2-one;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 1-prop-2-enyl-8-(1,3-thiazol-2-ylmethyl)-1,8-diazaspiro[5.5]undecan-2-one;2,2,2-trifluoroacetic acid?
The canonical SMILES for 1-prop-2-enyl-8-(1,3-thiazol-2-ylmethyl)-1,8-diazaspiro[5.5]undecan-2-one;2,2,2-trifluoroacetic acid is C=CCN1C(=O)CCCC12CCCN(Cc1nccs1)C2.O=C(O)C(F)(F)F.
What is the InChIKey of 1-prop-2-enyl-8-(1,3-thiazol-2-ylmethyl)-1,8-diazaspiro[5.5]undecan-2-one;2,2,2-trifluoroacetic acid?
The InChIKey is VWWLQCIBXIFHHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23N3OS.C2HF3O2/c1-2-9-19-15(20)5-3-6-16(19)7-4-10-18(13-16)12-14-17-8-11-21-14;3-2(4,5)1(6)7/h2,8,11H,1,3-7,9-10,12-13H2;(H,6,7).
What are the key properties of 1-prop-2-enyl-8-(1,3-thiazol-2-ylmethyl)-1,8-diazaspiro[5.5]undecan-2-one;2,2,2-trifluoroacetic acid?
1-prop-2-enyl-8-(1,3-thiazol-2-ylmethyl)-1,8-diazaspiro[5.5]undecan-2-one;2,2,2-trifluoroacetic acid has a molecular weight of 419.47 g/mol, XLogP of 3.31, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-prop-2-enyl-8-(1,3-thiazol-2-ylmethyl)-1,8-diazaspiro[5.5]undecan-2-one;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155829877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).